Related papers: On the gradient for metallic systems with a local …
A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…
We study analytic structure of the Green's function (GF) for the exactly solvable Fano-Anderson model. We analyze the GF poles, branch points and Riemann surface, and show how the Fermi's Golden Rule, valid in perturbative regime for not to…
In this brief report, following the recent developments on formulating a quantum analogue of the classical energy equipartition theorem for open systems where the heat bath comprises of independent oscillators, i.e. bosonic degrees of…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
A method for calculating the short-range order part of the free energy of order-disorder systems is proposed. The method is based on the apllication of the cumulant expansion to the exact configurational entropy. Second-order correlation…
We present explicit expressions for the central piece of a variational method developed by Shi et al. which extends variational wave functions that are efficiently computable on classical computers beyond mean-field to generalized Gaussian…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
A quantum-field approach for describing many-particle Fermi systems at finite temperatures and with spontaneously broken symmetry has been proposed. A generalized model of self-consistent field (SCF), which allows one to describe the states…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
We show, in a completely analytical way, that a tight binding ladder network composed of atomic sites with on-site potentials distributed according to the quasiperiodic Aubry model can exhibit a metal-insulator transition at multiple values…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Peierls gap is analyzed in case of a two-dimensional lattice under the influence of a magnetic field, in a tight-binding approximation. By using a non-analytic class of potentials, such as the Kohmoto potential in the Harper model,…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…
Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Two equations are constructed which reflect, for fermions moving independently in a spherical harmonic potential, a differential virial theorem and a relation between the turning points of kinetic energy and particle densities. These…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…